[Wien] orbital occupancy
ali ghafari
aaghafari at yahoo.com
Thu Feb 20 15:04:08 CET 2014
Dear Prof.Blaha and users
I have found out that the number of occupied band can be find in case.scf2. while I would like to find out orbital occupancy of each atom in the structure at the end of SCF. For instance, Cu is 3d9 4s0 or 3d7 4s2.
I'm using Wien2k_13.1 but I couldn't find such an information in the output files.
I really appreciate any suggestion.
Best Regards
Ali
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